(1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one

C35H31FN2O6 — CID 146521060

IUPAC(1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
SMILESCOC1=CCC(C)([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc(-c4ccc(F)cc4)[nH]c(=O)c2[C@H]3c2ccccc2)C=C1
InChIInChI=1S/C35H31FN2O6/c1-33(16-14-23(41-2)15-17-33)35-28(20-8-6-5-7-9-20)27-30(37-31(38-32(27)39)21-10-12-22(36)13-11-21)34(35,40)29-25(43-4)18-24(42-3)19-26(29)44-35/h5-16,18-19,28,40H,17H2,1-4H3,(H,37,38,39)/t28-,33?,34+,35-/m1/s1
InChIKeyMOSZBDCDINIRNC-ZKXKEKPISA-N
MW594.64 g/mol
LogP5.60
Rot. Bonds6

About (1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one

(1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one (PubChem CID 146521060) has the molecular formula C35H31FN2O6 and a molecular weight of 594.64 g/mol. Its IUPAC name is (1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one.

Molecular Properties

Compound Name(1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
PubChem CID146521060
Molecular FormulaC35H31FN2O6
Molecular Weight594.64 g/mol
Exact Mass594.22
IUPAC Name(1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
SMILESCOC1=CCC(C)([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc(-c4ccc(F)cc4)[nH]c(=O)c2[C@H]3c2ccccc2)C=C1
InChIInChI=1S/C35H31FN2O6/c1-33(16-14-23(41-2)15-17-33)35-28(20-8-6-5-7-9-20)27-30(37-31(38-32(27)39)21-10-12-22(36)13-11-21)34(35,40)29-25(43-4)18-24(42-3)19-26(29)44-35/h5-16,18-19,28,40H,17H2,1-4H3,(H,37,38,39)/t28-,33?,34+,35-/m1/s1
InChIKeyMOSZBDCDINIRNC-ZKXKEKPISA-N
XLogP5.60
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
The IUPAC name of (1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one (CID 146521060) is (1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one.
What is the SMILES notation for (1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
The canonical SMILES for (1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one is COC1=CCC(C)([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc(-c4ccc(F)cc4)[nH]c(=O)c2[C@H]3c2ccccc2)C=C1.
What is the InChIKey of (1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
The InChIKey is MOSZBDCDINIRNC-ZKXKEKPISA-N. The full InChI is InChI=1S/C35H31FN2O6/c1-33(16-14-23(41-2)15-17-33)35-28(20-8-6-5-7-9-20)27-30(37-31(38-32(27)39)21-10-12-22(36)13-11-21)34(35,40)29-25(43-4)18-24(42-3)19-26(29)44-35/h5-16,18-19,28,40H,17H2,1-4H3,(H,37,38,39)/t28-,33?,34+,35-/m1/s1.
What are the key properties of (1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
(1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one has a molecular weight of 594.64 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one is sourced from PubChem (CID 146521060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).